 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/crystal_high_Mg_re_ligand_colIII_flipped_energy.com
 Output=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/crystal_high_Mg_re_ligand_colIII_flipped_energy.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-32145.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=     32148.
  
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 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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 Carnegie Mellon University). Gaussian is a federally registered
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                16-Jun-2020 
 ******************************************
 %mem=6GB
 %chk=crystal_high_Mg_re_ligand_colIII_flipped_energy.chk
 --------------------------------------------
 # b3pw91/6-311++g(3df,3pd) geom=connectivity
 --------------------------------------------
 1/38=1,57=2/1;
 2/12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1616,11=2,16=1,25=1,30=1,74=-6/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 99/5=1,9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 1
 C                    -1   -3.82336  -2.71624  -3.55418 
 C                    0    -3.15438  -1.31896  -3.6222 
 C                    0    -1.92397  -1.1866   -2.76693 
 C                    0    -1.58723  -0.30262  -1.75254 
 N                    0    -0.8082   -2.02943  -2.896 
 C                    0     0.14262  -1.63927  -1.98449 
 N                    0    -0.29493  -0.5903   -1.27182 
 C                    -1   -5.09961  -1.09807  -0.17251 
 C                    0    -5.82425  -0.06801   0.72181 
 C                    0    -5.26934   1.36871   0.55738 
 C                    0    -3.79565   1.43664   0.9518 
 O                    0    -3.40452   0.95042   2.06657 
 O                    0    -2.95239   1.9728    0.06783 
 C                    -1   -2.00328  -4.24612   3.02533 
 C                    0    -0.68583  -3.87635   3.73849 
 C                    0     0.07133  -2.76882   3.0535 
 C                    0    -0.13505  -2.06879   1.87428 
 N                    0     1.23524  -2.20306   3.60209 
 C                    0     1.67849  -1.2046    2.76933 
 N                    0     0.86867  -1.09752   1.70658 
 C                    -1    4.97539  -3.70731  -1.37986 
 C                    0     5.30536  -2.3502   -2.03751 
 C                    0     4.29704  -1.28936  -1.68715 
 C                    0     3.3429   -1.21497  -0.68257 
 N                    0     4.14639  -0.09421  -2.408 
 C                    0     3.12895   0.63948  -1.83968 
 N                    0     2.62114  -0.01718  -0.79015 
 H                    0    -4.72617  -2.73478  -4.17582 
 H                    0    -4.11116  -2.96228  -2.52599 
 H                    0    -3.15642  -3.50843  -3.92194 
 H                    0    -3.87027  -0.55691  -3.296 
 H                    0    -2.90986  -1.08647  -4.66992 
 H                    0    -2.18305   0.49594  -1.334 
 H                    0    -0.72632  -2.80317  -3.54235 
 H                    0     1.10076  -2.12012  -1.87704 
 H                    0    -4.03206  -1.14857   0.07534 
 H                    0    -5.19415  -0.8297   -1.23439 
 H                    0    -5.52796  -2.10073  -0.03887 
 H                    0    -6.89821  -0.06548   0.48681 
 H                    0    -5.71791  -0.3591    1.77402 
 H                    0    -5.38039   1.72097  -0.47468 
 H                    0    -5.83374   2.04896   1.21095 
 H                    0    -2.68029  -3.38521   2.97611 
 H                    0    -2.51403  -5.04894   3.56852 
 H                    0    -1.81702  -4.59789   2.00283 
 H                    0    -0.91216  -3.57305   4.77186 
 H                    0    -0.04773  -4.77067   3.8094 
 H                    0    -0.93606  -2.17321   1.16183 
 H                    0     1.65945  -2.47107   4.48106 
 H                    0     2.52987  -0.57382   2.96478 
 H                    0     4.97048  -3.62779  -0.28597 
 H                    0     3.99469  -4.0773   -1.70251 
 H                    0     5.72745  -4.45551  -1.65388 
 H                    0     5.34519  -2.47529  -3.12976 
 H                    0     6.31106  -2.031    -1.72584 
 H                    0     3.12242  -1.93102   0.09165 
 H                    0     4.68782   0.17634  -3.21932 
 H                    0     2.77551   1.59047  -2.20409 
 O                    0    -0.83168   1.28331   1.12865 
 H                    0    -1.28268   0.93376   1.93038 
 H                    0    -1.67682   1.67473   0.57917 
 C                    0     2.77322   2.71372   1.61594 
 O                    0     2.16427   1.60146   1.62699 
 N                    0     2.14875   3.87781   1.27116 
 C                    0     0.70702   3.97096   1.01005 
 C                    0     0.30045   3.46115  -0.37996 
 O                    0     0.81188   2.38441  -0.83967 
 N                    0    -0.66376   4.15067  -1.01911 
 H                    0     0.16963   3.3159    1.70867 
 H                    0     0.38751   5.00518   1.17279 
 H                    0     2.69783   4.72841   1.23651 
 H                    0    -1.06155   4.96116  -0.5555 
 C                    0    -1.3774    3.65032  -2.21096 
 H                    0    -1.56331   4.47818  -2.90251 
 H                    0    -0.75673   2.8971   -2.69997 
 H                    0    -2.3207    3.19147  -1.89228 
 C                    0     4.23427   2.80846   2.01122 
 H                    0     4.33281   2.57373   3.0778 
 H                    0     4.8059    2.05962   1.45412 
 H                    0     4.66621   3.79825   1.83256 
 Mg                   0     0.8177    0.52849   0.28148 
 
 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.823364   -2.716236   -3.554180
      2          6           0       -3.154376   -1.318961   -3.622195
      3          6           0       -1.923974   -1.186604   -2.766933
      4          6           0       -1.587226   -0.302620   -1.752540
      5          7           0       -0.808201   -2.029431   -2.895998
      6          6           0        0.142623   -1.639272   -1.984492
      7          7           0       -0.294929   -0.590304   -1.271819
      8          6           0       -5.099612   -1.098074   -0.172512
      9          6           0       -5.824250   -0.068010    0.721809
     10          6           0       -5.269339    1.368713    0.557378
     11          6           0       -3.795648    1.436637    0.951802
     12          8           0       -3.404517    0.950418    2.066565
     13          8           0       -2.952392    1.972801    0.067829
     14          6           0       -2.003282   -4.246117    3.025329
     15          6           0       -0.685829   -3.876347    3.738493
     16          6           0        0.071329   -2.768822    3.053501
     17          6           0       -0.135048   -2.068787    1.874278
     18          7           0        1.235237   -2.203059    3.602092
     19          6           0        1.678488   -1.204596    2.769333
     20          7           0        0.868670   -1.097522    1.706577
     21          6           0        4.975388   -3.707305   -1.379855
     22          6           0        5.305355   -2.350198   -2.037512
     23          6           0        4.297038   -1.289362   -1.687147
     24          6           0        3.342900   -1.214974   -0.682570
     25          7           0        4.146386   -0.094206   -2.408001
     26          6           0        3.128948    0.639476   -1.839678
     27          7           0        2.621139   -0.017182   -0.790151
     28          1           0       -4.726171   -2.734783   -4.175815
     29          1           0       -4.111160   -2.962283   -2.525987
     30          1           0       -3.156423   -3.508430   -3.921937
     31          1           0       -3.870266   -0.556910   -3.296004
     32          1           0       -2.909856   -1.086465   -4.669916
     33          1           0       -2.183051    0.495942   -1.333998
     34          1           0       -0.726323   -2.803171   -3.542347
     35          1           0        1.100761   -2.120120   -1.877039
     36          1           0       -4.032063   -1.148565    0.075343
     37          1           0       -5.194149   -0.829702   -1.234392
     38          1           0       -5.527960   -2.100732   -0.038868
     39          1           0       -6.898214   -0.065483    0.486808
     40          1           0       -5.717910   -0.359095    1.774018
     41          1           0       -5.380385    1.720965   -0.474675
     42          1           0       -5.833738    2.048960    1.210949
     43          1           0       -2.680287   -3.385214    2.976112
     44          1           0       -2.514031   -5.048937    3.568516
     45          1           0       -1.817021   -4.597891    2.002832
     46          1           0       -0.912157   -3.573048    4.771855
     47          1           0       -0.047730   -4.770672    3.809398
     48          1           0       -0.936063   -2.173209    1.161830
     49          1           0        1.659448   -2.471072    4.481062
     50          1           0        2.529866   -0.573819    2.964779
     51          1           0        4.970478   -3.627792   -0.285971
     52          1           0        3.994690   -4.077296   -1.702509
     53          1           0        5.727450   -4.455510   -1.653875
     54          1           0        5.345186   -2.475289   -3.129755
     55          1           0        6.311062   -2.031005   -1.725842
     56          1           0        3.122424   -1.931023    0.091647
     57          1           0        4.687816    0.176340   -3.219324
     58          1           0        2.775511    1.590468   -2.204085
     59          8           0       -0.831679    1.283308    1.128650
     60          1           0       -1.282684    0.933762    1.930378
     61          1           0       -1.676816    1.674732    0.579173
     62          6           0        2.773221    2.713716    1.615937
     63          8           0        2.164270    1.601460    1.626992
     64          7           0        2.148754    3.877814    1.271163
     65          6           0        0.707022    3.970955    1.010046
     66          6           0        0.300451    3.461148   -0.379963
     67          8           0        0.811880    2.384411   -0.839673
     68          7           0       -0.663757    4.150669   -1.019112
     69          1           0        0.169627    3.315902    1.708671
     70          1           0        0.387513    5.005177    1.172786
     71          1           0        2.697831    4.728414    1.236508
     72          1           0       -1.061546    4.961156   -0.555497
     73          6           0       -1.377396    3.650322   -2.210961
     74          1           0       -1.563312    4.478177   -2.902506
     75          1           0       -0.756726    2.897104   -2.699974
     76          1           0       -2.320704    3.191466   -1.892284
     77          6           0        4.234273    2.808464    2.011221
     78          1           0        4.332809    2.573734    3.077800
     79          1           0        4.805904    2.059624    1.454118
     80          1           0        4.666211    3.798247    1.832560
     81         12           0        0.817702    0.528485    0.281479
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974069      0.0737905      0.0668509
 Standard basis: 6-311++G(3df,3pd) (5D, 7F)
 There are  2535 symmetry adapted cartesian basis functions of A   symmetry.
 There are  2264 symmetry adapted basis functions of A   symmetry.
  2264 basis functions,  3121 primitive gaussians,  2535 cartesian basis functions
   147 alpha electrons      147 beta electrons
       nuclear repulsion energy      4930.7060090960 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=  2264 RedAO= T EigKep=  1.32D-06  NBF=  2264
 NBsUse=  2258 1.00D-06 EigRej=  7.56D-07 NBFU=  2258
 ExpMin= 1.46D-02 ExpMax= 4.39D+04 ExpMxC= 1.51D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  408 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  408 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(RB3PW91) =  -1954.66948330     A.U. after   26 cycles
            NFock= 26  Conv=0.26D-08     -V/T= 2.0056

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -46.80143 -19.20155 -19.19526 -19.15158 -19.12349
 Alpha  occ. eigenvalues --  -19.10837 -14.47438 -14.46208 -14.46027 -14.45633
 Alpha  occ. eigenvalues --  -14.45104 -14.41335 -14.40442 -14.39773 -10.38997
 Alpha  occ. eigenvalues --  -10.38201 -10.33056 -10.32093 -10.31790 -10.31493
 Alpha  occ. eigenvalues --  -10.30962 -10.30178 -10.29541 -10.28609 -10.28395
 Alpha  occ. eigenvalues --  -10.27572 -10.27554 -10.27470 -10.27088 -10.26013
 Alpha  occ. eigenvalues --  -10.25768 -10.25432 -10.24858 -10.23153 -10.23002
 Alpha  occ. eigenvalues --  -10.20256 -10.20185 -10.19729  -3.12306  -1.86556
 Alpha  occ. eigenvalues --   -1.86512  -1.86408  -1.14911  -1.13524  -1.12158
 Alpha  occ. eigenvalues --   -1.10960  -1.10253  -1.07445  -1.04347  -1.03625
 Alpha  occ. eigenvalues --   -1.03279  -0.98425  -0.97968  -0.97212  -0.96473
 Alpha  occ. eigenvalues --   -0.89912  -0.88327  -0.87871  -0.87622  -0.83540
 Alpha  occ. eigenvalues --   -0.83178  -0.82962  -0.81580  -0.81207  -0.78787
 Alpha  occ. eigenvalues --   -0.74439  -0.74334  -0.72849  -0.72699  -0.72315
 Alpha  occ. eigenvalues --   -0.71561  -0.71395  -0.70362  -0.69780  -0.69137
 Alpha  occ. eigenvalues --   -0.67813  -0.67744  -0.64832  -0.64382  -0.63664
 Alpha  occ. eigenvalues --   -0.63200  -0.62429  -0.61794  -0.60272  -0.58005
 Alpha  occ. eigenvalues --   -0.57584  -0.56611  -0.56310  -0.55748  -0.55365
 Alpha  occ. eigenvalues --   -0.55112  -0.54894  -0.54709  -0.54373  -0.53851
 Alpha  occ. eigenvalues --   -0.53571  -0.53118  -0.52959  -0.52456  -0.52406
 Alpha  occ. eigenvalues --   -0.52317  -0.52224  -0.51573  -0.51355  -0.51143
 Alpha  occ. eigenvalues --   -0.50910  -0.50686  -0.50589  -0.50061  -0.49458
 Alpha  occ. eigenvalues --   -0.49171  -0.48580  -0.47424  -0.47264  -0.46778
 Alpha  occ. eigenvalues --   -0.46526  -0.46295  -0.46115  -0.45645  -0.45523
 Alpha  occ. eigenvalues --   -0.45479  -0.44818  -0.44326  -0.43751  -0.43659
 Alpha  occ. eigenvalues --   -0.43307  -0.42974  -0.42385  -0.41563  -0.41007
 Alpha  occ. eigenvalues --   -0.40223  -0.39859  -0.39369  -0.39095  -0.38731
 Alpha  occ. eigenvalues --   -0.38331  -0.37968  -0.37744  -0.37340  -0.36808
 Alpha  occ. eigenvalues --   -0.36409  -0.33962  -0.32617  -0.31767  -0.31094
 Alpha  occ. eigenvalues --   -0.30836  -0.28812
 Alpha virt. eigenvalues --   -0.11907  -0.10821  -0.10172  -0.09713  -0.09350
 Alpha virt. eigenvalues --   -0.08975  -0.08891  -0.08210  -0.07936  -0.07357
 Alpha virt. eigenvalues --   -0.07106  -0.06826  -0.06213  -0.05986  -0.05709
 Alpha virt. eigenvalues --   -0.05411  -0.05360  -0.04728  -0.04637  -0.04447
 Alpha virt. eigenvalues --   -0.04118  -0.03992  -0.03905  -0.03689  -0.03373
 Alpha virt. eigenvalues --   -0.02954  -0.02816  -0.02602  -0.02366  -0.02344
 Alpha virt. eigenvalues --   -0.02099  -0.02048  -0.01669  -0.01531  -0.01396
 Alpha virt. eigenvalues --   -0.01027  -0.00909  -0.00632  -0.00561  -0.00265
 Alpha virt. eigenvalues --   -0.00079   0.00055   0.00119   0.00334   0.00553
 Alpha virt. eigenvalues --    0.00700   0.00795   0.00974   0.01224   0.01433
 Alpha virt. eigenvalues --    0.01680   0.01755   0.02058   0.02237   0.02434
 Alpha virt. eigenvalues --    0.02631   0.02831   0.02894   0.03037   0.03106
 Alpha virt. eigenvalues --    0.03290   0.03442   0.03631   0.03920   0.03956
 Alpha virt. eigenvalues --    0.04074   0.04249   0.04395   0.04469   0.04742
 Alpha virt. eigenvalues --    0.04803   0.04869   0.05096   0.05252   0.05328
 Alpha virt. eigenvalues --    0.05461   0.05675   0.05837   0.05913   0.06116
 Alpha virt. eigenvalues --    0.06150   0.06244   0.06458   0.06575   0.06712
 Alpha virt. eigenvalues --    0.06913   0.06965   0.07162   0.07369   0.07449
 Alpha virt. eigenvalues --    0.07673   0.07692   0.07858   0.07868   0.08077
 Alpha virt. eigenvalues --    0.08237   0.08372   0.08441   0.08524   0.08763
 Alpha virt. eigenvalues --    0.08890   0.08991   0.09030   0.09119   0.09170
 Alpha virt. eigenvalues --    0.09270   0.09383   0.09501   0.09730   0.09823
 Alpha virt. eigenvalues --    0.09981   0.10157   0.10295   0.10446   0.10495
 Alpha virt. eigenvalues --    0.10583   0.10636   0.10794   0.10869   0.11093
 Alpha virt. eigenvalues --    0.11165   0.11267   0.11381   0.11532   0.11722
 Alpha virt. eigenvalues --    0.11919   0.12023   0.12120   0.12353   0.12391
 Alpha virt. eigenvalues --    0.12495   0.12624   0.12772   0.12994   0.13104
 Alpha virt. eigenvalues --    0.13188   0.13372   0.13640   0.13676   0.13722
 Alpha virt. eigenvalues --    0.13961   0.14123   0.14365   0.14555   0.14635
 Alpha virt. eigenvalues --    0.14700   0.14893   0.15119   0.15272   0.15402
 Alpha virt. eigenvalues --    0.15493   0.15669   0.15826   0.15936   0.16039
 Alpha virt. eigenvalues --    0.16163   0.16389   0.16438   0.16644   0.16848
 Alpha virt. eigenvalues --    0.17062   0.17300   0.17356   0.17544   0.17709
 Alpha virt. eigenvalues --    0.17890   0.17993   0.18091   0.18185   0.18449
 Alpha virt. eigenvalues --    0.18546   0.18759   0.18848   0.18954   0.19310
 Alpha virt. eigenvalues --    0.19394   0.19540   0.19903   0.19985   0.20161
 Alpha virt. eigenvalues --    0.20391   0.20534   0.20620   0.20751   0.20901
 Alpha virt. eigenvalues --    0.21013   0.21119   0.21146   0.21477   0.21764
 Alpha virt. eigenvalues --    0.21848   0.22063   0.22098   0.22323   0.22389
 Alpha virt. eigenvalues --    0.22668   0.22755   0.22896   0.23001   0.23191
 Alpha virt. eigenvalues --    0.23251   0.23410   0.23611   0.23886   0.23947
 Alpha virt. eigenvalues --    0.23984   0.24269   0.24396   0.24705   0.24859
 Alpha virt. eigenvalues --    0.24938   0.25066   0.25163   0.25304   0.25388
 Alpha virt. eigenvalues --    0.25687   0.25722   0.25893   0.25951   0.26195
 Alpha virt. eigenvalues --    0.26320   0.26494   0.26608   0.26778   0.26898
 Alpha virt. eigenvalues --    0.26965   0.27045   0.27547   0.27666   0.27904
 Alpha virt. eigenvalues --    0.28084   0.28305   0.28327   0.28558   0.28770
 Alpha virt. eigenvalues --    0.28924   0.29148   0.29317   0.29418   0.29585
 Alpha virt. eigenvalues --    0.29743   0.29959   0.30050   0.30168   0.30649
 Alpha virt. eigenvalues --    0.30780   0.31076   0.31107   0.31181   0.31348
 Alpha virt. eigenvalues --    0.31549   0.31641   0.31918   0.32241   0.32352
 Alpha virt. eigenvalues --    0.32587   0.32682   0.32883   0.32961   0.33220
 Alpha virt. eigenvalues --    0.33361   0.33413   0.33668   0.33961   0.34068
 Alpha virt. eigenvalues --    0.34139   0.34367   0.34561   0.34781   0.34859
 Alpha virt. eigenvalues --    0.35028   0.35308   0.35551   0.35565   0.35641
 Alpha virt. eigenvalues --    0.35994   0.36256   0.36371   0.36641   0.36729
 Alpha virt. eigenvalues --    0.36992   0.37184   0.37438   0.37605   0.37853
 Alpha virt. eigenvalues --    0.37973   0.38047   0.38358   0.38602   0.38713
 Alpha virt. eigenvalues --    0.39026   0.39165   0.39289   0.39500   0.39612
 Alpha virt. eigenvalues --    0.39889   0.39981   0.40154   0.40323   0.40527
 Alpha virt. eigenvalues --    0.40772   0.41170   0.41241   0.41310   0.41915
 Alpha virt. eigenvalues --    0.42074   0.42187   0.42403   0.42499   0.42607
 Alpha virt. eigenvalues --    0.42780   0.42955   0.43179   0.43486   0.43760
 Alpha virt. eigenvalues --    0.43914   0.44160   0.44212   0.44383   0.44555
 Alpha virt. eigenvalues --    0.44756   0.45052   0.45179   0.45270   0.45379
 Alpha virt. eigenvalues --    0.45520   0.45531   0.45824   0.45890   0.46140
 Alpha virt. eigenvalues --    0.46279   0.46617   0.46901   0.47017   0.47216
 Alpha virt. eigenvalues --    0.47552   0.47669   0.47793   0.47945   0.48140
 Alpha virt. eigenvalues --    0.48266   0.48413   0.48678   0.48741   0.48897
 Alpha virt. eigenvalues --    0.49114   0.49393   0.49563   0.49731   0.49871
 Alpha virt. eigenvalues --    0.49997   0.50129   0.50344   0.50429   0.50583
 Alpha virt. eigenvalues --    0.50764   0.50897   0.51114   0.51358   0.51470
 Alpha virt. eigenvalues --    0.51533   0.51888   0.52030   0.52116   0.52441
 Alpha virt. eigenvalues --    0.52515   0.52782   0.52910   0.53009   0.53131
 Alpha virt. eigenvalues --    0.53405   0.53456   0.53692   0.53920   0.54062
 Alpha virt. eigenvalues --    0.54101   0.54353   0.54630   0.54762   0.54853
 Alpha virt. eigenvalues --    0.55019   0.55219   0.55395   0.55489   0.55855
 Alpha virt. eigenvalues --    0.56091   0.56181   0.56357   0.56630   0.56691
 Alpha virt. eigenvalues --    0.56926   0.57122   0.57442   0.57521   0.57580
 Alpha virt. eigenvalues --    0.57850   0.57992   0.58334   0.58524   0.58585
 Alpha virt. eigenvalues --    0.58885   0.59100   0.59260   0.59497   0.59556
 Alpha virt. eigenvalues --    0.59703   0.59823   0.60123   0.60282   0.60389
 Alpha virt. eigenvalues --    0.60553   0.60891   0.61075   0.61352   0.61447
 Alpha virt. eigenvalues --    0.61565   0.61671   0.61799   0.61973   0.62327
 Alpha virt. eigenvalues --    0.62536   0.62790   0.62901   0.63195   0.63326
 Alpha virt. eigenvalues --    0.63660   0.63725   0.64044   0.64414   0.64626
 Alpha virt. eigenvalues --    0.64677   0.64988   0.65101   0.65190   0.65403
 Alpha virt. eigenvalues --    0.65743   0.65916   0.65971   0.66236   0.66493
 Alpha virt. eigenvalues --    0.66530   0.67056   0.67289   0.67434   0.67712
 Alpha virt. eigenvalues --    0.67857   0.68003   0.68154   0.68364   0.68516
 Alpha virt. eigenvalues --    0.68694   0.68849   0.68974   0.69304   0.69417
 Alpha virt. eigenvalues --    0.69554   0.69852   0.70058   0.70317   0.70381
 Alpha virt. eigenvalues --    0.70647   0.70984   0.71221   0.71391   0.71486
 Alpha virt. eigenvalues --    0.71702   0.72006   0.72046   0.72358   0.72403
 Alpha virt. eigenvalues --    0.72508   0.72811   0.73087   0.73343   0.73423
 Alpha virt. eigenvalues --    0.73790   0.73988   0.74129   0.74256   0.74401
 Alpha virt. eigenvalues --    0.74861   0.74991   0.75207   0.75515   0.75615
 Alpha virt. eigenvalues --    0.75833   0.75998   0.76261   0.76365   0.76601
 Alpha virt. eigenvalues --    0.76862   0.77047   0.77199   0.77411   0.77442
 Alpha virt. eigenvalues --    0.77710   0.77863   0.77998   0.78229   0.78344
 Alpha virt. eigenvalues --    0.78593   0.78743   0.78942   0.79236   0.79363
 Alpha virt. eigenvalues --    0.79481   0.79726   0.79866   0.80209   0.80255
 Alpha virt. eigenvalues --    0.80557   0.80702   0.80924   0.81046   0.81484
 Alpha virt. eigenvalues --    0.81668   0.81766   0.82151   0.82219   0.82296
 Alpha virt. eigenvalues --    0.82448   0.82722   0.82812   0.83118   0.83354
 Alpha virt. eigenvalues --    0.83476   0.83610   0.83887   0.84179   0.84312
 Alpha virt. eigenvalues --    0.84623   0.84818   0.85143   0.85329   0.85647
 Alpha virt. eigenvalues --    0.85751   0.85857   0.86006   0.86250   0.86377
 Alpha virt. eigenvalues --    0.86540   0.86687   0.86901   0.87051   0.87637
 Alpha virt. eigenvalues --    0.87782   0.88073   0.88188   0.88642   0.88713
 Alpha virt. eigenvalues --    0.88977   0.89057   0.89236   0.89419   0.89802
 Alpha virt. eigenvalues --    0.90064   0.90149   0.90457   0.90583   0.90708
 Alpha virt. eigenvalues --    0.90830   0.91043   0.91315   0.91498   0.91700
 Alpha virt. eigenvalues --    0.91867   0.92201   0.92278   0.92536   0.92882
 Alpha virt. eigenvalues --    0.93246   0.93547   0.93832   0.93902   0.94028
 Alpha virt. eigenvalues --    0.94420   0.94491   0.94742   0.94892   0.95394
 Alpha virt. eigenvalues --    0.95614   0.95732   0.95817   0.96169   0.96332
 Alpha virt. eigenvalues --    0.96526   0.96726   0.96965   0.97086   0.97384
 Alpha virt. eigenvalues --    0.97510   0.97858   0.97981   0.98181   0.98413
 Alpha virt. eigenvalues --    0.98487   0.98664   0.99032   0.99166   0.99545
 Alpha virt. eigenvalues --    0.99690   0.99816   0.99914   1.00080   1.00324
 Alpha virt. eigenvalues --    1.00532   1.00962   1.01154   1.01313   1.01595
 Alpha virt. eigenvalues --    1.01977   1.02114   1.02217   1.02516   1.02961
 Alpha virt. eigenvalues --    1.03257   1.03586   1.03606   1.04161   1.04322
 Alpha virt. eigenvalues --    1.04437   1.04773   1.05040   1.05308   1.05417
 Alpha virt. eigenvalues --    1.05732   1.05824   1.06151   1.06438   1.06917
 Alpha virt. eigenvalues --    1.07061   1.07082   1.07377   1.07671   1.07941
 Alpha virt. eigenvalues --    1.08065   1.08380   1.08700   1.08965   1.09179
 Alpha virt. eigenvalues --    1.09317   1.09735   1.09950   1.10181   1.10390
 Alpha virt. eigenvalues --    1.10676   1.10910   1.11123   1.11394   1.11778
 Alpha virt. eigenvalues --    1.12107   1.12705   1.12966   1.13515   1.13531
 Alpha virt. eigenvalues --    1.13793   1.14083   1.14466   1.14674   1.15081
 Alpha virt. eigenvalues --    1.15309   1.15517   1.15830   1.16388   1.16830
 Alpha virt. eigenvalues --    1.17145   1.17220   1.17339   1.17826   1.18153
 Alpha virt. eigenvalues --    1.18508   1.18598   1.19303   1.19495   1.19708
 Alpha virt. eigenvalues --    1.19849   1.20203   1.20297   1.20661   1.20908
 Alpha virt. eigenvalues --    1.21241   1.21847   1.22210   1.22633   1.22764
 Alpha virt. eigenvalues --    1.23278   1.23682   1.23856   1.24751   1.25355
 Alpha virt. eigenvalues --    1.25375   1.25678   1.26096   1.26202   1.26622
 Alpha virt. eigenvalues --    1.26760   1.27167   1.27420   1.28279   1.28699
 Alpha virt. eigenvalues --    1.28957   1.29323   1.29818   1.30131   1.30366
 Alpha virt. eigenvalues --    1.30930   1.31060   1.31411   1.31947   1.32531
 Alpha virt. eigenvalues --    1.32593   1.32729   1.33244   1.33441   1.34153
 Alpha virt. eigenvalues --    1.34833   1.35246   1.35346   1.35859   1.36336
 Alpha virt. eigenvalues --    1.36471   1.36787   1.37251   1.37701   1.37852
 Alpha virt. eigenvalues --    1.38339   1.38529   1.39163   1.39544   1.40143
 Alpha virt. eigenvalues --    1.40543   1.40847   1.40913   1.41567   1.41811
 Alpha virt. eigenvalues --    1.42097   1.42938   1.43420   1.43430   1.44014
 Alpha virt. eigenvalues --    1.44192   1.44777   1.45407   1.45658   1.45919
 Alpha virt. eigenvalues --    1.46585   1.46999   1.47358   1.47528   1.48453
 Alpha virt. eigenvalues --    1.49046   1.49485   1.49655   1.49977   1.50650
 Alpha virt. eigenvalues --    1.51247   1.51302   1.51685   1.52120   1.52330
 Alpha virt. eigenvalues --    1.53036   1.53225   1.53842   1.53986   1.54697
 Alpha virt. eigenvalues --    1.54781   1.55219   1.55813   1.56170   1.56667
 Alpha virt. eigenvalues --    1.56795   1.57143   1.57508   1.57702   1.57951
 Alpha virt. eigenvalues --    1.58399   1.59483   1.59692   1.59987   1.60215
 Alpha virt. eigenvalues --    1.60666   1.61018   1.61247   1.61327   1.61761
 Alpha virt. eigenvalues --    1.62476   1.62861   1.63015   1.63379   1.63563
 Alpha virt. eigenvalues --    1.63737   1.64565   1.64742   1.65322   1.65617
 Alpha virt. eigenvalues --    1.65782   1.65986   1.66327   1.66789   1.66879
 Alpha virt. eigenvalues --    1.67509   1.67593   1.68212   1.68306   1.68509
 Alpha virt. eigenvalues --    1.69027   1.69404   1.69576   1.69864   1.69965
 Alpha virt. eigenvalues --    1.70335   1.70616   1.71359   1.71741   1.71956
 Alpha virt. eigenvalues --    1.72503   1.72738   1.72860   1.73257   1.73457
 Alpha virt. eigenvalues --    1.73743   1.74031   1.74438   1.74498   1.74715
 Alpha virt. eigenvalues --    1.74798   1.75096   1.75235   1.75945   1.76054
 Alpha virt. eigenvalues --    1.76348   1.76533   1.76898   1.77212   1.77476
 Alpha virt. eigenvalues --    1.77861   1.78296   1.78690   1.78945   1.79407
 Alpha virt. eigenvalues --    1.79539   1.79798   1.80257   1.80621   1.81164
 Alpha virt. eigenvalues --    1.81184   1.81383   1.81808   1.82194   1.82271
 Alpha virt. eigenvalues --    1.82648   1.83080   1.83178   1.83468   1.83877
 Alpha virt. eigenvalues --    1.84124   1.84729   1.84900   1.84991   1.85401
 Alpha virt. eigenvalues --    1.85468   1.85547   1.85953   1.86210   1.86428
 Alpha virt. eigenvalues --    1.86942   1.87270   1.87483   1.87847   1.88310
 Alpha virt. eigenvalues --    1.88577   1.88998   1.89128   1.89544   1.89921
 Alpha virt. eigenvalues --    1.90165   1.90831   1.90893   1.91506   1.91917
 Alpha virt. eigenvalues --    1.92184   1.92507   1.92773   1.93265   1.93512
 Alpha virt. eigenvalues --    1.93713   1.94223   1.94351   1.94580   1.95123
 Alpha virt. eigenvalues --    1.95265   1.95511   1.95877   1.96356   1.96575
 Alpha virt. eigenvalues --    1.97077   1.97105   1.97482   1.98305   1.98904
 Alpha virt. eigenvalues --    1.98939   1.99067   1.99557   1.99978   2.00530
 Alpha virt. eigenvalues --    2.00894   2.01124   2.01317   2.01937   2.01974
 Alpha virt. eigenvalues --    2.02018   2.02267   2.02969   2.03188   2.03859
 Alpha virt. eigenvalues --    2.04406   2.04725   2.05039   2.05533   2.05916
 Alpha virt. eigenvalues --    2.06037   2.07185   2.07365   2.07638   2.08066
 Alpha virt. eigenvalues --    2.08297   2.09412   2.09543   2.09820   2.10303
 Alpha virt. eigenvalues --    2.10582   2.11078   2.11637   2.11920   2.12121
 Alpha virt. eigenvalues --    2.12170   2.13057   2.13284   2.13925   2.14354
 Alpha virt. eigenvalues --    2.14544   2.15391   2.15508   2.16354   2.16753
 Alpha virt. eigenvalues --    2.17186   2.17538   2.17886   2.18782   2.19051
 Alpha virt. eigenvalues --    2.19121   2.19442   2.19998   2.20798   2.21350
 Alpha virt. eigenvalues --    2.21444   2.21665   2.22207   2.22884   2.23354
 Alpha virt. eigenvalues --    2.23561   2.24558   2.24606   2.25185   2.25446
 Alpha virt. eigenvalues --    2.26301   2.26650   2.26897   2.27224   2.27883
 Alpha virt. eigenvalues --    2.28114   2.29224   2.29459   2.29777   2.30617
 Alpha virt. eigenvalues --    2.31097   2.31295   2.31739   2.31886   2.32318
 Alpha virt. eigenvalues --    2.32725   2.33137   2.33570   2.34102   2.34400
 Alpha virt. eigenvalues --    2.34527   2.35461   2.35997   2.36269   2.36971
 Alpha virt. eigenvalues --    2.37167   2.37553   2.37983   2.38171   2.38686
 Alpha virt. eigenvalues --    2.39145   2.39448   2.39721   2.39969   2.40359
 Alpha virt. eigenvalues --    2.40756   2.41102   2.41522   2.41864   2.42328
 Alpha virt. eigenvalues --    2.42845   2.43542   2.44038   2.44410   2.44705
 Alpha virt. eigenvalues --    2.44890   2.45300   2.46006   2.46081   2.46826
 Alpha virt. eigenvalues --    2.47201   2.47791   2.48349   2.49073   2.49613
 Alpha virt. eigenvalues --    2.49939   2.50117   2.50593   2.50815   2.51142
 Alpha virt. eigenvalues --    2.51883   2.52116   2.52487   2.53337   2.53479
 Alpha virt. eigenvalues --    2.53989   2.54500   2.54731   2.55786   2.56016
 Alpha virt. eigenvalues --    2.56389   2.56474   2.57039   2.57528   2.57689
 Alpha virt. eigenvalues --    2.58082   2.58342   2.58490   2.59362   2.59618
 Alpha virt. eigenvalues --    2.59963   2.60078   2.60176   2.60783   2.60962
 Alpha virt. eigenvalues --    2.61266   2.61630   2.62015   2.62534   2.63281
 Alpha virt. eigenvalues --    2.63387   2.63725   2.63914   2.64438   2.64607
 Alpha virt. eigenvalues --    2.64853   2.65007   2.65679   2.66022   2.66443
 Alpha virt. eigenvalues --    2.66600   2.67216   2.67781   2.68246   2.68315
 Alpha virt. eigenvalues --    2.68589   2.69216   2.69666   2.69951   2.70330
 Alpha virt. eigenvalues --    2.70596   2.70736   2.71720   2.71856   2.72108
 Alpha virt. eigenvalues --    2.72544   2.72906   2.73157   2.73433   2.73954
 Alpha virt. eigenvalues --    2.74180   2.74523   2.74923   2.74941   2.75214
 Alpha virt. eigenvalues --    2.75566   2.75974   2.76607   2.77386   2.77657
 Alpha virt. eigenvalues --    2.78261   2.78412   2.79187   2.79708   2.79931
 Alpha virt. eigenvalues --    2.80286   2.80791   2.81200   2.81434   2.81651
 Alpha virt. eigenvalues --    2.82272   2.82748   2.83242   2.83398   2.83664
 Alpha virt. eigenvalues --    2.84250   2.84636   2.84978   2.85469   2.85554
 Alpha virt. eigenvalues --    2.86014   2.86242   2.87093   2.87605   2.87780
 Alpha virt. eigenvalues --    2.88063   2.88522   2.88632   2.89390   2.89525
 Alpha virt. eigenvalues --    2.89902   2.90103   2.90483   2.90631   2.91200
 Alpha virt. eigenvalues --    2.91312   2.91630   2.91940   2.92348   2.92367
 Alpha virt. eigenvalues --    2.93028   2.93288   2.93357   2.93794   2.94007
 Alpha virt. eigenvalues --    2.94494   2.94759   2.95136   2.95425   2.95714
 Alpha virt. eigenvalues --    2.95950   2.96157   2.96632   2.96925   2.97156
 Alpha virt. eigenvalues --    2.97414   2.97569   2.97580   2.97874   2.98032
 Alpha virt. eigenvalues --    2.98332   2.98563   2.99199   2.99571   2.99787
 Alpha virt. eigenvalues --    3.00043   3.00323   3.00613   3.01093   3.01348
 Alpha virt. eigenvalues --    3.01653   3.01934   3.02163   3.02377   3.02653
 Alpha virt. eigenvalues --    3.02888   3.03681   3.03873   3.04088   3.04470
 Alpha virt. eigenvalues --    3.04567   3.04667   3.05074   3.05396   3.05478
 Alpha virt. eigenvalues --    3.05675   3.06176   3.06498   3.06877   3.07275
 Alpha virt. eigenvalues --    3.07443   3.07707   3.08063   3.08551   3.08713
 Alpha virt. eigenvalues --    3.08983   3.09112   3.09653   3.09979   3.10603
 Alpha virt. eigenvalues --    3.10693   3.10917   3.11514   3.11628   3.11910
 Alpha virt. eigenvalues --    3.12412   3.12643   3.12828   3.13124   3.13401
 Alpha virt. eigenvalues --    3.13601   3.13933   3.14262   3.14445   3.14669
 Alpha virt. eigenvalues --    3.14939   3.15389   3.15534   3.15723   3.15983
 Alpha virt. eigenvalues --    3.16381   3.16644   3.17216   3.17460   3.17789
 Alpha virt. eigenvalues --    3.17999   3.18624   3.19032   3.19219   3.19511
 Alpha virt. eigenvalues --    3.19565   3.20161   3.20474   3.20546   3.21160
 Alpha virt. eigenvalues --    3.21271   3.21793   3.22249   3.22308   3.22661
 Alpha virt. eigenvalues --    3.23264   3.23698   3.23912   3.24408   3.24555
 Alpha virt. eigenvalues --    3.24700   3.24980   3.25628   3.25733   3.25904
 Alpha virt. eigenvalues --    3.26158   3.26774   3.27078   3.27412   3.27784
 Alpha virt. eigenvalues --    3.28462   3.28848   3.29218   3.29441   3.29826
 Alpha virt. eigenvalues --    3.30184   3.30415   3.31172   3.31373   3.31574
 Alpha virt. eigenvalues --    3.31977   3.32299   3.32875   3.33237   3.33458
 Alpha virt. eigenvalues --    3.34126   3.34525   3.34665   3.35451   3.35746
 Alpha virt. eigenvalues --    3.36351   3.36454   3.37200   3.37330   3.37957
 Alpha virt. eigenvalues --    3.38252   3.38358   3.39023   3.39368   3.39783
 Alpha virt. eigenvalues --    3.39935   3.40343   3.40606   3.41338   3.42064
 Alpha virt. eigenvalues --    3.42479   3.42878   3.43010   3.43250   3.43576
 Alpha virt. eigenvalues --    3.43637   3.43850   3.44210   3.44497   3.44544
 Alpha virt. eigenvalues --    3.44864   3.45542   3.46547   3.46643   3.46712
 Alpha virt. eigenvalues --    3.47395   3.47730   3.47875   3.48225   3.48538
 Alpha virt. eigenvalues --    3.48705   3.49270   3.49572   3.49850   3.50103
 Alpha virt. eigenvalues --    3.50187   3.50573   3.50649   3.51345   3.51544
 Alpha virt. eigenvalues --    3.52170   3.52576   3.53242   3.53510   3.53854
 Alpha virt. eigenvalues --    3.54335   3.54863   3.55240   3.55583   3.55937
 Alpha virt. eigenvalues --    3.56215   3.56948   3.57174   3.57602   3.57839
 Alpha virt. eigenvalues --    3.58031   3.58286   3.59027   3.59337   3.59752
 Alpha virt. eigenvalues --    3.60731   3.61309   3.61505   3.61909   3.63648
 Alpha virt. eigenvalues --    3.63943   3.64117   3.64673   3.65424   3.66077
 Alpha virt. eigenvalues --    3.66168   3.66679   3.67374   3.67554   3.67643
 Alpha virt. eigenvalues --    3.68479   3.68713   3.69126   3.69236   3.70063
 Alpha virt. eigenvalues --    3.70369   3.71022   3.71188   3.71750   3.72788
 Alpha virt. eigenvalues --    3.74043   3.74411   3.74737   3.75447   3.75540
 Alpha virt. eigenvalues --    3.76299   3.76834   3.77694   3.78038   3.79004
 Alpha virt. eigenvalues --    3.79372   3.79557   3.80207   3.80520   3.81459
 Alpha virt. eigenvalues --    3.81987   3.82136   3.82936   3.84096   3.84593
 Alpha virt. eigenvalues --    3.85466   3.85550   3.86152   3.87274   3.88089
 Alpha virt. eigenvalues --    3.88551   3.88917   3.89796   3.89982   3.90461
 Alpha virt. eigenvalues --    3.90623   3.91022   3.91092   3.91594   3.92174
 Alpha virt. eigenvalues --    3.92282   3.92652   3.93264   3.94173   3.94296
 Alpha virt. eigenvalues --    3.94918   3.95376   3.95867   3.96170   3.96684
 Alpha virt. eigenvalues --    3.97078   3.97654   3.98016   3.98912   3.99188
 Alpha virt. eigenvalues --    3.99920   4.00390   4.00751   4.01328   4.01664
 Alpha virt. eigenvalues --    4.02247   4.02544   4.03324   4.04171   4.04437
 Alpha virt. eigenvalues --    4.05162   4.05414   4.05561   4.06528   4.06731
 Alpha virt. eigenvalues --    4.06879   4.07523   4.07899   4.08473   4.08897
 Alpha virt. eigenvalues --    4.09433   4.09765   4.10133   4.10658   4.10800
 Alpha virt. eigenvalues --    4.11048   4.11711   4.12137   4.12403   4.12821
 Alpha virt. eigenvalues --    4.13406   4.13534   4.13905   4.14145   4.14815
 Alpha virt. eigenvalues --    4.15156   4.15391   4.15565   4.15654   4.16268
 Alpha virt. eigenvalues --    4.16365   4.17117   4.17240   4.17856   4.18260
 Alpha virt. eigenvalues --    4.18840   4.19416   4.19901   4.20087   4.20561
 Alpha virt. eigenvalues --    4.20722   4.21097   4.21346   4.21903   4.22082
 Alpha virt. eigenvalues --    4.22525   4.22857   4.23465   4.24477   4.25108
 Alpha virt. eigenvalues --    4.25417   4.25864   4.26131   4.26873   4.27017
 Alpha virt. eigenvalues --    4.27402   4.28104   4.28820   4.29127   4.29340
 Alpha virt. eigenvalues --    4.29505   4.30150   4.30436   4.31340   4.31573
 Alpha virt. eigenvalues --    4.31803   4.32089   4.32489   4.33526   4.34274
 Alpha virt. eigenvalues --    4.34944   4.35476   4.36805   4.37335   4.38005
 Alpha virt. eigenvalues --    4.38216   4.40547   4.40747   4.42193   4.42596
 Alpha virt. eigenvalues --    4.42982   4.43513   4.44002   4.44580   4.44775
 Alpha virt. eigenvalues --    4.45006   4.45483   4.46057   4.46591   4.47405
 Alpha virt. eigenvalues --    4.47569   4.47941   4.49436   4.49908   4.50292
 Alpha virt. eigenvalues --    4.50832   4.51155   4.51638   4.51918   4.52808
 Alpha virt. eigenvalues --    4.52927   4.53561   4.54595   4.54896   4.56272
 Alpha virt. eigenvalues --    4.56959   4.57699   4.58722   4.59183   4.59418
 Alpha virt. eigenvalues --    4.59439   4.59629   4.60489   4.60570   4.60837
 Alpha virt. eigenvalues --    4.61131   4.61720   4.61877   4.62348   4.62929
 Alpha virt. eigenvalues --    4.63080   4.63421   4.64163   4.64603   4.65489
 Alpha virt. eigenvalues --    4.65748   4.66159   4.66398   4.67096   4.67887
 Alpha virt. eigenvalues --    4.68460   4.69475   4.69603   4.69995   4.70937
 Alpha virt. eigenvalues --    4.72074   4.73153   4.73487   4.74501   4.75089
 Alpha virt. eigenvalues --    4.75266   4.75651   4.76737   4.76901   4.77364
 Alpha virt. eigenvalues --    4.77497   4.78350   4.79067   4.79189   4.79641
 Alpha virt. eigenvalues --    4.79979   4.80794   4.81452   4.81608   4.81688
 Alpha virt. eigenvalues --    4.82151   4.82317   4.82440   4.82755   4.82939
 Alpha virt. eigenvalues --    4.83343   4.83627   4.84072   4.84468   4.85187
 Alpha virt. eigenvalues --    4.85500   4.86250   4.86667   4.86807   4.86914
 Alpha virt. eigenvalues --    4.87557   4.88005   4.88503   4.88568   4.88902
 Alpha virt. eigenvalues --    4.89457   4.89782   4.90057   4.90147   4.90487
 Alpha virt. eigenvalues --    4.90760   4.91508   4.91612   4.92044   4.92350
 Alpha virt. eigenvalues --    4.92587   4.93011   4.93272   4.93702   4.94565
 Alpha virt. eigenvalues --    4.95429   4.96266   4.96506   4.97024   4.97730
 Alpha virt. eigenvalues --    4.98152   4.98335   4.98533   4.98951   4.99274
 Alpha virt. eigenvalues --    4.99695   5.00482   5.02161   5.02301   5.03057
 Alpha virt. eigenvalues --    5.03384   5.03873   5.04500   5.05119   5.05472
 Alpha virt. eigenvalues --    5.06156   5.06626   5.07633   5.07932   5.08380
 Alpha virt. eigenvalues --    5.08669   5.09099   5.09803   5.10616   5.11235
 Alpha virt. eigenvalues --    5.12412   5.12767   5.13268   5.14124   5.14985
 Alpha virt. eigenvalues --    5.16774   5.17239   5.18674   5.19781   5.21476
 Alpha virt. eigenvalues --    5.22778   5.23920   5.27717   5.28739   5.29311
 Alpha virt. eigenvalues --    5.29495   5.30974   5.31235   5.32880   5.33073
 Alpha virt. eigenvalues --    5.33949   5.34810   5.35439   5.35725   5.36689
 Alpha virt. eigenvalues --    5.36926   5.37471   5.37615   5.38467   5.38607
 Alpha virt. eigenvalues --    5.39205   5.40046   5.40543   5.41535   5.41998
 Alpha virt. eigenvalues --    5.42169   5.43248   5.43488   5.44303   5.44677
 Alpha virt. eigenvalues --    5.45398   5.46075   5.46266   5.46929   5.47692
 Alpha virt. eigenvalues --    5.48810   5.49225   5.49723   5.50892   5.51563
 Alpha virt. eigenvalues --    5.51832   5.52298   5.53021   5.53807   5.55326
 Alpha virt. eigenvalues --    5.55576   5.56922   5.58049   5.60165   5.60878
 Alpha virt. eigenvalues --    5.61459   5.62256   5.63002   5.65453   5.66460
 Alpha virt. eigenvalues --    5.70123   5.72147   5.76174   5.77229   5.79653
 Alpha virt. eigenvalues --    5.81089   5.81690   5.83119   5.84270   5.86417
 Alpha virt. eigenvalues --    5.88454   5.90544   5.95398   5.97716   5.99345
 Alpha virt. eigenvalues --    6.01493   6.02507   6.03321   6.03516   6.08403
 Alpha virt. eigenvalues --    6.10556   6.11247   6.12212   6.12601   6.13721
 Alpha virt. eigenvalues --    6.15558   6.16978   6.18611   6.21368   6.22185
 Alpha virt. eigenvalues --    6.23003   6.26649   6.32583   6.35618   6.43790
 Alpha virt. eigenvalues --    6.46837   6.47644   6.50850   6.57131   6.57977
 Alpha virt. eigenvalues --    6.59835   6.61008   6.64175   6.65749   6.66792
 Alpha virt. eigenvalues --    6.81126   6.81688   6.87606   6.90298   7.05346
 Alpha virt. eigenvalues --    7.07175   7.12628   7.15397   7.16775   7.17734
 Alpha virt. eigenvalues --    7.18752   7.20687   7.21694   7.22450   7.23741
 Alpha virt. eigenvalues --    7.24995   7.26475   7.26784   7.27870   7.30301
 Alpha virt. eigenvalues --    7.31572   7.33174   7.34298   7.34549   7.35803
 Alpha virt. eigenvalues --    7.36578   7.37267   7.37353   7.38301   7.39025
 Alpha virt. eigenvalues --    7.39423   7.39494   7.39637   7.40477   7.41388
 Alpha virt. eigenvalues --    7.41900   7.43433   7.43825   7.45903   7.46605
 Alpha virt. eigenvalues --    7.47389   7.47894   7.48338   7.49943   7.50288
 Alpha virt. eigenvalues --    7.51131   7.52860   7.53443   7.53952   7.55123
 Alpha virt. eigenvalues --    7.57225   7.57571   7.58227   7.59050   7.59831
 Alpha virt. eigenvalues --    7.60349   7.60908   7.61598   7.62687   7.64537
 Alpha virt. eigenvalues --    7.64843   7.65994   7.66938   7.68272   7.68861
 Alpha virt. eigenvalues --    7.69636   7.71791   7.73028   7.74643   7.76037
 Alpha virt. eigenvalues --    7.77036   7.77230   7.77703   7.79013   7.79640
 Alpha virt. eigenvalues --    7.80594   7.81595   7.81882   7.82325   7.82982
 Alpha virt. eigenvalues --    7.83474   7.84262   7.84476   7.86190   7.86517
 Alpha virt. eigenvalues --    7.87949   7.88258   7.88482   7.89065   7.89433
 Alpha virt. eigenvalues --    7.89844   7.90366   7.91204   7.92366   7.92633
 Alpha virt. eigenvalues --    7.93115   7.93253   7.96474   7.97836   7.99808
 Alpha virt. eigenvalues --    8.00083   8.01511   8.03240   8.03345   8.05205
 Alpha virt. eigenvalues --    8.09627   8.10361   8.11278   8.13088   8.16755
 Alpha virt. eigenvalues --    8.21931   8.25801   8.27684   8.28093   8.29244
 Alpha virt. eigenvalues --    8.30037   8.30671   8.31576   8.32040   8.32550
 Alpha virt. eigenvalues --    8.33245   8.34641   8.34856   8.35274   8.35778
 Alpha virt. eigenvalues --    8.36108   8.36313   8.36973   8.37417   8.38140
 Alpha virt. eigenvalues --    8.38957   8.39601   8.40027   8.40130   8.40484
 Alpha virt. eigenvalues --    8.41166   8.41648   8.42092   8.42760   8.42870
 Alpha virt. eigenvalues --    8.43462   8.44206   8.44751   8.45212   8.45610
 Alpha virt. eigenvalues --    8.45745   8.45980   8.46856   8.47478   8.47971
 Alpha virt. eigenvalues --    8.48571   8.49502   8.50395   8.51003   8.52563
 Alpha virt. eigenvalues --    8.53152   8.53776   8.54276   8.54745   8.56215
 Alpha virt. eigenvalues --    8.56802   8.57332   8.58144   8.58677   8.59084
 Alpha virt. eigenvalues --    8.59456   8.60657   8.60830   8.60988   8.61963
 Alpha virt. eigenvalues --    8.62786   8.63137   8.63684   8.64247   8.64614
 Alpha virt. eigenvalues --    8.64789   8.64854   8.65515   8.65927   8.66027
 Alpha virt. eigenvalues --    8.66429   8.66477   8.66690   8.67211   8.68213
 Alpha virt. eigenvalues --    8.68440   8.68958   8.69405   8.69644   8.69959
 Alpha virt. eigenvalues --    8.70607   8.70884   8.71277   8.72377   8.72681
 Alpha virt. eigenvalues --    8.72867   8.73256   8.74157   8.75065   8.75886
 Alpha virt. eigenvalues --    8.76413   8.77953   8.78060   8.78634   8.80149
 Alpha virt. eigenvalues --    8.81051   8.81527   8.83451   8.85784   8.87138
 Alpha virt. eigenvalues --    8.87459   8.90171   8.91689   8.96901   9.05012
 Alpha virt. eigenvalues --    9.21864   9.26307   9.26709   9.27831   9.29534
 Alpha virt. eigenvalues --    9.33004   9.35448   9.38024   9.38516   9.39319
 Alpha virt. eigenvalues --    9.48186   9.51150   9.51407   9.53601   9.55859
 Alpha virt. eigenvalues --    9.56751   9.58238   9.58814   9.60648   9.61927
 Alpha virt. eigenvalues --    9.62546   9.63776   9.64043   9.66331   9.67866
 Alpha virt. eigenvalues --    9.68299   9.68782   9.70304   9.71135   9.71594
 Alpha virt. eigenvalues --    9.72374   9.73625   9.73974   9.74333   9.75331
 Alpha virt. eigenvalues --    9.75384   9.75791   9.76003   9.76658   9.77409
 Alpha virt. eigenvalues --    9.78166   9.82177   9.82924  10.43169  10.43800
 Alpha virt. eigenvalues --   10.44670  10.46585  10.47515  10.49924  10.51190
 Alpha virt. eigenvalues --   10.52617  10.53229  10.53520  10.54304  10.55004
 Alpha virt. eigenvalues --   10.58489  10.59719  10.59901  10.61115  10.67523
 Alpha virt. eigenvalues --   10.68022  10.69944  10.83858  10.84296  10.85161
 Alpha virt. eigenvalues --   10.85777  10.88358  11.08137  11.08954  11.11380
 Alpha virt. eigenvalues --   11.20315  11.21621  11.24689  11.30789  11.32512
 Alpha virt. eigenvalues --   11.36400  11.37514  11.39278  11.47978  11.51240
 Alpha virt. eigenvalues --   11.83219  11.84198  11.85811  14.42092  14.44465
 Alpha virt. eigenvalues --   14.45795  14.48510  14.48701  14.50038  14.52016
 Alpha virt. eigenvalues --   14.57233  14.61262  14.64022  14.64538  14.65157
 Alpha virt. eigenvalues --   14.66365  14.67611  14.71077  14.77423  14.78538
 Alpha virt. eigenvalues --   14.82678  14.88478  14.97979  15.07729  15.08380
 Alpha virt. eigenvalues --   15.12040  15.25759  15.70899  24.90112  24.90730
 Alpha virt. eigenvalues --   24.91724  24.95048  25.01029  25.01658  25.67244
 Alpha virt. eigenvalues --   25.68405  25.70470  25.70854  25.71181  25.73001
 Alpha virt. eigenvalues --   25.77924  25.78809  25.80442  25.84604  25.84890
 Alpha virt. eigenvalues --   26.00049  26.11665  26.15262  26.22592  26.24830
 Alpha virt. eigenvalues --   26.26110  26.32133  36.19361  36.20246  36.20710
 Alpha virt. eigenvalues --   36.69784  36.71496  36.71679  36.72988  36.75054
 Alpha virt. eigenvalues --   50.29943  50.34325  50.35735  50.46466  50.67312
 Alpha virt. eigenvalues --  104.91806
          Condensed to atoms (all electrons):
 Mulliken charges:
               1
     1  C   -0.360465
     2  C    0.287249
     3  C    0.579772
     4  C   -0.200193
     5  N   -1.178096
     6  C    0.669292
     7  N   -0.151874
     8  C    0.084127
     9  C   -0.012861
    10  C    0.109784
    11  C    0.545312
    12  O   -0.685970
    13  O   -0.811048
    14  C   -0.080459
    15  C    0.071481
    16  C    0.585251
    17  C    0.269129
    18  N   -1.127276
    19  C    0.618015
    20  N    0.068430
    21  C   -0.170352
    22  C    0.079279
    23  C    0.690787
    24  C    0.135472
    25  N   -1.147260
    26  C    0.582097
    27  N   -0.425774
    28  H    0.039547
    29  H    0.077166
    30  H   -0.006259
    31  H   -0.050558
    32  H   -0.002280
    33  H   -0.087344
    34  H    0.421448
    35  H    0.084039
    36  H   -0.213754
    37  H    0.009076
    38  H   -0.048223
    39  H    0.068086
    40  H   -0.002546
    41  H   -0.096226
    42  H    0.049110
    43  H    0.027870
    44  H    0.076666
    45  H    0.003916
    46  H    0.000408
    47  H    0.006524
    48  H   -0.250862
    49  H    0.399470
    50  H   -0.061353
    51  H    0.015578
    52  H    0.009063
    53  H    0.070631
    54  H   -0.016804
    55  H    0.032347
    56  H   -0.123778
    57  H    0.383007
    58  H   -0.091797
    59  O   -0.841206
    60  H    0.703089
    61  H    0.863167
    62  C    0.567452
    63  O   -0.461433
    64  N   -0.993694
    65  C    0.632880
    66  C    0.735307
    67  O   -0.542050
    68  N   -0.843905
    69  H    0.012029
    70  H   -0.050357
    71  H    0.321365
    72  H    0.282923
    73  C    0.286357
    74  H   -0.065252
    75  H    0.028828
    76  H    0.158897
    77  C   -0.166830
    78  H    0.030514
    79  H    0.014196
    80  H   -0.039811
    81  Mg   0.621513
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.250011
     2  C    0.234412
     3  C    0.579772
     4  C   -0.287537
     5  N   -0.756648
     6  C    0.753331
     7  N   -0.151874
     8  C   -0.168774
     9  C    0.052679
    10  C    0.062667
    11  C    0.545312
    12  O   -0.685970
    13  O   -0.811048
    14  C    0.027994
    15  C    0.078413
    16  C    0.585251
    17  C    0.018268
    18  N   -0.727805
    19  C    0.556663
    20  N    0.068430
    21  C   -0.075081
    22  C    0.094822
    23  C    0.690787
    24  C    0.011694
    25  N   -0.764253
    26  C    0.490300
    27  N   -0.425774
    59  O    0.725050
    62  C    0.567452
    63  O   -0.461433
    64  N   -0.672329
    65  C    0.594552
    66  C    0.735307
    67  O   -0.542050
    68  N   -0.560982
    73  C    0.408830
    77  C   -0.161930
    81  Mg   0.621513
 Electronic spatial extent (au):  <R**2>=          20047.8334
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             12.7963    Y=              0.6352    Z=             -3.3513  Tot=             13.2431
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -169.1024   YY=           -144.9802   ZZ=           -171.0245
   XY=             11.3604   XZ=             12.9937   YZ=             -1.9713
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.4001   YY=             16.7222   ZZ=             -9.3221
   XY=             11.3604   XZ=             12.9937   YZ=             -1.9713
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            250.7578  YYY=            222.4259  ZZZ=             16.8483  XYY=             75.4961
  XXY=              2.4693  XXZ=           -100.4595  XZZ=            103.3509  YZZ=            -94.1801
  YYZ=             43.7632  XYZ=             39.0884
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -11062.1286 YYYY=          -6305.8659 ZZZZ=          -5159.1920 XXXY=             -4.0683
 XXXZ=           -189.8018 YYYX=            142.2005 YYYZ=             22.1501 ZZZX=            192.7019
 ZZZY=           -221.4239 XXYY=          -2922.1468 XXZZ=          -2592.1231 YYZZ=          -1828.4531
 XXYZ=            160.9480 YYXZ=            114.9832 ZZXY=             56.1958
 N-N= 4.930706009096D+03 E-N=-1.440881113154D+04  KE= 1.943713568181D+03
 1\1\GINC-LONG-70A4001LUX\SP\RB3PW91\6-311++G(3df,3pd)\C24H43Mg1N8O5(1+
 )\LONG\19-Jun-2020\0\\# b3pw91/6-311++g(3df,3pd) geom=connectivity\\5h
 8x\\1,1\C,-1,-3.823364,-2.716236,-3.55418\C,0,-3.154376,-1.318961,-3.6
 22195\C,0,-1.923974,-1.186604,-2.766933\C,0,-1.587226,-0.30262,-1.7525
 4\N,0,-0.808201,-2.029431,-2.895998\C,0,0.142623,-1.639272,-1.984492\N
 ,0,-0.294929,-0.590304,-1.271819\C,-1,-5.099612,-1.098074,-0.172512\C,
 0,-5.82425,-0.06801,0.721809\C,0,-5.269339,1.368713,0.557378\C,0,-3.79
 5648,1.436637,0.951802\O,0,-3.404517,0.950418,2.066565\O,0,-2.952392,1
 .972801,0.067829\C,-1,-2.003282,-4.246117,3.025329\C,0,-0.685829,-3.87
 6347,3.738493\C,0,0.071329,-2.768822,3.053501\C,0,-0.135048,-2.068787,
 1.874278\N,0,1.235237,-2.203059,3.602092\C,0,1.678488,-1.204596,2.7693
 33\N,0,0.86867,-1.097522,1.706577\C,-1,4.975388,-3.707305,-1.379855\C,
 0,5.305355,-2.350198,-2.037512\C,0,4.297038,-1.289362,-1.687147\C,0,3.
 3429,-1.214974,-0.68257\N,0,4.146386,-0.094206,-2.408001\C,0,3.128948,
 0.639476,-1.839678\N,0,2.621139,-0.017182,-0.790151\H,0,-4.726171,-2.7
 34783,-4.175815\H,0,-4.11116,-2.962283,-2.525987\H,0,-3.156423,-3.5084
 3,-3.921937\H,0,-3.870266,-0.55691,-3.296004\H,0,-2.909856,-1.086465,-
 4.669916\H,0,-2.183051,0.495942,-1.333998\H,0,-0.726323,-2.803171,-3.5
 42347\H,0,1.100761,-2.12012,-1.877039\H,0,-4.032063,-1.148565,0.075343
 \H,0,-5.194149,-0.829702,-1.234392\H,0,-5.52796,-2.100732,-0.038868\H,
 0,-6.898214,-0.065483,0.486808\H,0,-5.71791,-0.359095,1.774018\H,0,-5.
 380385,1.720965,-0.474675\H,0,-5.833738,2.04896,1.210949\H,0,-2.680287
 ,-3.385214,2.976112\H,0,-2.514031,-5.048937,3.568516\H,0,-1.817021,-4.
 597891,2.002832\H,0,-0.912157,-3.573048,4.771855\H,0,-0.04773,-4.77067
 2,3.809398\H,0,-0.936063,-2.173209,1.16183\H,0,1.659448,-2.471072,4.48
 1062\H,0,2.529866,-0.573819,2.964779\H,0,4.970478,-3.627792,-0.285971\
 H,0,3.99469,-4.077296,-1.702509\H,0,5.72745,-4.45551,-1.653875\H,0,5.3
 45186,-2.475289,-3.129755\H,0,6.311062,-2.031005,-1.725842\H,0,3.12242
 4,-1.931023,0.091647\H,0,4.687816,0.17634,-3.219324\H,0,2.775511,1.590
 468,-2.204085\O,0,-0.831679,1.283308,1.12865\H,0,-1.282684,0.933762,1.
 930378\H,0,-1.676816,1.674732,0.579173\C,0,2.773221,2.713716,1.615937\
 O,0,2.16427,1.60146,1.626992\N,0,2.148754,3.877814,1.271163\C,0,0.7070
 22,3.970955,1.010046\C,0,0.300451,3.461148,-0.379963\O,0,0.81188,2.384
 411,-0.839673\N,0,-0.663757,4.150669,-1.019112\H,0,0.169627,3.315902,1
 .708671\H,0,0.387513,5.005177,1.172786\H,0,2.697831,4.728414,1.236508\
 H,0,-1.061546,4.961156,-0.555497\C,0,-1.377396,3.650322,-2.210961\H,0,
 -1.563312,4.478177,-2.902506\H,0,-0.756726,2.897104,-2.699974\H,0,-2.3
 20704,3.191466,-1.892284\C,0,4.234273,2.808464,2.011221\H,0,4.332809,2
 .573734,3.0778\H,0,4.805904,2.059624,1.454118\H,0,4.666211,3.798247,1.
 83256\Mg,0,0.817702,0.528485,0.281479\\Version=ES64L-G09RevD.01\State=
 1-A\HF=-1954.6694833\RMSD=2.587e-09\Dipole=5.0344607,0.2499214,-1.3184
 873\Quadrupole=-5.5017632,12.4325096,-6.9307464,8.4461612,9.660472,-1.
 4656037\PG=C01 [X(C24H43Mg1N8O5)]\\@


 NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE
 WITHOUT GOING THROUGH MATHEMATICAL PEOPLE.
 -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492
 Job cpu time:       2 days 13 hours 33 minutes 49.4 seconds.
 File lengths (MBytes):  RWF=   2625 Int=      0 D2E=      0 Chk=    177 Scr=      1
 Normal termination of Gaussian 09 at Fri Jun 19 19:16:08 2020.
